N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide

C52H35N3O — CID 156646981

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55)
InChIKeyOERICOAHJBPZPP-UHFFFAOYSA-N
MW717.87 g/mol
LogP11.95
Rot. Bonds5

About N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide (PubChem CID 156646981) has the molecular formula C52H35N3O and a molecular weight of 717.87 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
PubChem CID156646981
Molecular FormulaC52H35N3O
Molecular Weight717.87 g/mol
Exact Mass717.28
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55)
InChIKeyOERICOAHJBPZPP-UHFFFAOYSA-N
XLogP11.95
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
CID 155112429
N-[amino-(2-phenylphenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-2-carboximidamide
CID 135245534
N-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide
CID 163554840
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
CID 142561233
N'-(N-benzyl-C-dibenzofuran-4-ylcarbonimidoyl)-4-phenyldibenzofuran-1-carboximidamide
CID 167008229
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
CID 145110712
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
CID 146542421
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 176798493

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide (CID 156646981) is N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide is N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1oc1c(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
The InChIKey is OERICOAHJBPZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O/c53-50(55-51(34-18-5-2-6-19-34)54-32-33-16-3-1-4-17-33)43-28-15-27-42-41-26-14-25-40(48(41)56-49(42)43)39-24-13-23-38-37-22-9-12-31-46(37)52(47(38)39)44-29-10-7-20-35(44)36-21-8-11-30-45(36)52/h1-31H,32H2,(H2,53,54,55).
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide has a molecular weight of 717.87 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide is sourced from PubChem (CID 156646981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).